Open Xinchunran opened 1 year ago
For the 5FLM.pdb, the RNA polymerase, which contains the nucleotide U. The pdb structure parser will recognize the U as a metal ion in the ligand
import enzy_htp.structure as struct import enzy_htp.structure.structure_operation as stru_oper from enzy_htp.preparation import protonate as prot sp = struct.PDBParser() def test_protonate(test_pdb:str): stru = sp.get_structure(test_pdb) prot.protonate_stru(stru, 7.0, protonate_ligand=True) def args(): pass def main(): pdb_list = ["5FLM.pdb", "1F6G.pdb"] for pdbs in pdb_list: test_protonate(f"../{pdbs}") print("finish {pdbs}") if __name__ == "__main__": main()
For the 5FLM.pdb, the RNA polymerase, which contains the nucleotide U. The pdb structure parser will recognize the U as a metal ion in the ligand